2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid

C22H21F3N2O6 — CID 54646110

About 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid (PubChem CID 54646110) has the molecular formula C22H21F3N2O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
• PubChem CID: 54646110
• Molecular Formula: C22H21F3N2O6
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.14
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16+,18-,20-/m0/s1
• InChIKey: RRHNJWQDAKAZMZ-HUOQQOJOSA-N
• XLogP: 3.82
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid (CID 54646110) is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1.

What is the InChIKey of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?

The InChIKey is RRHNJWQDAKAZMZ-HUOQQOJOSA-N. The full InChI is InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16+,18-,20-/m0/s1.

What are the key properties of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid has a molecular weight of 466.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid is sourced from PubChem (CID 54646110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).